Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-07-ts-c2-c3/3q-ruphos-07-ts-c2-c3-opt 3q-ruphos-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2574.68076657; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-03-c1/3q-ruphos-03-c1-opt 3q-ruphos-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2498.32023035; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-05-c2/3q-ruphos-05-c2-opt 3q-ruphos-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2498.37965925; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-04-ts-c1-c2/3q-ruphos-04-ts-c1-c2-orcasp 3q-ruphos-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2495.56805457; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-06-c2-h2o/3q-ruphos-06-c2-h2o-orcasp 3q-ruphos-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2571.90047370; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-05-c2/3q-ruphos-05-c2-orcasp 3q-ruphos-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2495.64630481; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-03-c1/3q-ruphos-03-c1-orcasp 3q-ruphos-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2495.57324235; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-02-ts-rxt-c1/3q-ruphos-02-ts-rxt-c1-opt 3q-ruphos-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2498.31133297; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-00-lpdoh2/3q-ruphos-00-lpdoh2-opt 3q-ruphos-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3874.96338168; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-01-rxt/3q-ruphos-01-rxt-opt 3q-ruphos-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2498.33528215; Eh |
Results 4031-4040 of 5215 (Search time: 0.006 seconds).